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2-methoxy-1-[4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

ChemBase ID: 460104
Molecular Formular: C19H24N2O5
Molecular Mass: 360.40426
Monoisotopic Mass: 360.16852188
SMILES and InChIs

SMILES:
c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCN(C(=O)COC)CCC1
Canonical SMILES:
COCC(=O)N1CCCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)OC
InChI:
InChI=1S/C19H24N2O5/c1-13-15-6-5-14(25-3)11-16(15)26-18(13)19(23)21-8-4-7-20(9-10-21)17(22)12-24-2/h5-6,11H,4,7-10,12H2,1-3H3
InChIKey:
NFRUQCWTNUNONZ-UHFFFAOYSA-N

Cite this record

CBID:460104 http://www.chembase.cn/molecule-460104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1-[4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
IUPAC Traditional name
2-methoxy-1-[4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
Synonyms
1-(methoxyacetyl)-4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.824692  H Acceptors
H Donor LogD (pH = 5.5) 0.665965 
LogD (pH = 7.4) 0.665965  Log P 0.665965 
Molar Refractivity 96.7929 cm3 Polarizability 37.75266 Å3
Polar Surface Area 72.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.35  LOG S -3.44 
Polar Surface Area 72.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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